2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C21H21BrClN3O2S — CID 29069473

IUPAC2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(c1ccccc1Br)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H21BrClN3O2S/c22-16-6-2-1-5-15(16)20(27)26(10-4-9-25-11-13-28-14-12-25)21-24-19-17(23)7-3-8-18(19)29-21/h1-3,5-8H,4,9-14H2
InChIKeyDPVMFNANUPFPHY-UHFFFAOYSA-N
MW494.84 g/mol
LogP5.08
Rot. Bonds6

About 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29069473) has the molecular formula C21H21BrClN3O2S and a molecular weight of 494.84 g/mol. Its IUPAC name is 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29069473
Molecular FormulaC21H21BrClN3O2S
Molecular Weight494.84 g/mol
Exact Mass493.02
IUPAC Name2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(c1ccccc1Br)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H21BrClN3O2S/c22-16-6-2-1-5-15(16)20(27)26(10-4-9-25-11-13-28-14-12-25)21-24-19-17(23)7-3-8-18(19)29-21/h1-3,5-8H,4,9-14H2
InChIKeyDPVMFNANUPFPHY-UHFFFAOYSA-N
XLogP5.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137634
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070229
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851392
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
CID 18581664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29069473) is 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is O=C(c1ccccc1Br)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is DPVMFNANUPFPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2S/c22-16-6-2-1-5-15(16)20(27)26(10-4-9-25-11-13-28-14-12-25)21-24-19-17(23)7-3-8-18(19)29-21/h1-3,5-8H,4,9-14H2.
What are the key properties of 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 494.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29069473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).